./iterations/neb0_image09_iter187_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 05:12:52
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.216 0.494- 5 1.64 6 1.64
2 0.568 0.452 0.401- 6 1.64 8 1.64
3 0.323 0.349 0.678- 7 1.64 5 1.65
4 0.375 0.578 0.543- 7 1.64 8 1.64
5 0.334 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.606 0.298 0.444- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.299 0.512 0.673- 14 1.49 13 1.49 4 1.64 3 1.64
8 0.511 0.598 0.452- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.336 0.097 0.672- 5 1.48
10 0.218 0.213 0.488- 5 1.49
11 0.659 0.229 0.325- 6 1.48
12 0.705 0.302 0.556- 6 1.49
13 0.154 0.541 0.659- 7 1.49
14 0.356 0.568 0.798- 7 1.49
15 0.319 0.905 0.426- 18 0.74
16 0.474 0.676 0.332- 8 1.48
17 0.615 0.666 0.534- 8 1.49
18 0.288 0.856 0.473- 15 0.74
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471980180 0.216314670 0.494067100
0.568158120 0.452163710 0.401309720
0.323224560 0.349317420 0.677724920
0.374741500 0.578064350 0.543009010
0.333533040 0.215456060 0.582165390
0.605546460 0.298153760 0.444490240
0.299335350 0.511959670 0.672859110
0.510606240 0.597511630 0.452361660
0.335649030 0.097126920 0.671514960
0.218222750 0.212714170 0.487866460
0.659491960 0.229178880 0.324677990
0.704508180 0.302213810 0.555876970
0.154026930 0.540945650 0.659346850
0.355632160 0.568310360 0.798427140
0.318656410 0.905178750 0.426252880
0.474188720 0.675733390 0.331829460
0.614876610 0.665782040 0.533993060
0.287707880 0.856392670 0.473284790
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 4 4 10
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 10
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.47198018 0.21631467 0.49406710
0.56815812 0.45216371 0.40130972
0.32322456 0.34931742 0.67772492
0.37474150 0.57806435 0.54300901
0.33353304 0.21545606 0.58216539
0.60554646 0.29815376 0.44449024
0.29933535 0.51195967 0.67285911
0.51060624 0.59751163 0.45236166
0.33564903 0.09712692 0.67151496
0.21822275 0.21271417 0.48786646
0.65949196 0.22917888 0.32467799
0.70450818 0.30221381 0.55587697
0.15402693 0.54094565 0.65934685
0.35563216 0.56831036 0.79842714
0.31865641 0.90517875 0.42625288
0.47418872 0.67573339 0.33182946
0.61487661 0.66578204 0.53399306
0.28770788 0.85639267 0.47328479
position of ions in cartesian coordinates (Angst):
4.71980180 2.16314670 4.94067100
5.68158120 4.52163710 4.01309720
3.23224560 3.49317420 6.77724920
3.74741500 5.78064350 5.43009010
3.33533040 2.15456060 5.82165390
6.05546460 2.98153760 4.44490240
2.99335350 5.11959670 6.72859110
5.10606240 5.97511630 4.52361660
3.35649030 0.97126920 6.71514960
2.18222750 2.12714170 4.87866460
6.59491960 2.29178880 3.24677990
7.04508180 3.02213810 5.55876970
1.54026930 5.40945650 6.59346850
3.55632160 5.68310360 7.98427140
3.18656410 9.05178750 4.26252880
4.74188720 6.75733390 3.31829460
6.14876610 6.65782040 5.33993060
2.87707880 8.56392670 4.73284790
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1336
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3743249E+03 (-0.1428288E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.86319726
-Hartree energ DENC = -2861.01863340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06800374
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01940139
eigenvalues EBANDS = -267.33184011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.32494688 eV
energy without entropy = 374.30554549 energy(sigma->0) = 374.31847975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3710793E+03 (-0.3583506E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.86319726
-Hartree energ DENC = -2861.01863340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06800374
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146193
eigenvalues EBANDS = -638.39315225
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.24569527 eV
energy without entropy = 3.24423334 energy(sigma->0) = 3.24520796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9999441E+02 (-0.9966331E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.86319726
-Hartree energ DENC = -2861.01863340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06800374
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01456821
eigenvalues EBANDS = -738.40066656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.74871276 eV
energy without entropy = -96.76328097 energy(sigma->0) = -96.75356883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4530003E+01 (-0.4519570E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.86319726
-Hartree energ DENC = -2861.01863340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06800374
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01832328
eigenvalues EBANDS = -742.93442513
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27871626 eV
energy without entropy = -101.29703954 energy(sigma->0) = -101.28482402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8854134E-01 (-0.8850050E-01)
number of electron 49.9999960 magnetization
augmentation part 2.7014135 magnetization
Broyden mixing:
rms(total) = 0.22722E+01 rms(broyden)= 0.22714E+01
rms(prec ) = 0.27759E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.86319726
-Hartree energ DENC = -2861.01863340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06800374
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01795730
eigenvalues EBANDS = -743.02260049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.36725760 eV
energy without entropy = -101.38521489 energy(sigma->0) = -101.37324336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8683198E+01 (-0.3095814E+01)
number of electron 49.9999963 magnetization
augmentation part 2.1325377 magnetization
Broyden mixing:
rms(total) = 0.11925E+01 rms(broyden)= 0.11921E+01
rms(prec ) = 0.13251E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1894
1.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.86319726
-Hartree energ DENC = -2963.06366852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91585327
PAW double counting = 3158.29508123 -3096.68915270
entropy T*S EENTRO = 0.01782446
eigenvalues EBANDS = -637.65834557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68405937 eV
energy without entropy = -92.70188384 energy(sigma->0) = -92.69000086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8743183E+00 (-0.1724434E+00)
number of electron 49.9999964 magnetization
augmentation part 2.0468039 magnetization
Broyden mixing:
rms(total) = 0.47960E+00 rms(broyden)= 0.47953E+00
rms(prec ) = 0.58334E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
1.1115 1.4415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.86319726
-Hartree energ DENC = -2989.45525231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10382661
PAW double counting = 4878.83348441 -4817.35338608
entropy T*S EENTRO = 0.01563214
eigenvalues EBANDS = -612.45239433
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80974110 eV
energy without entropy = -91.82537324 energy(sigma->0) = -91.81495181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3763332E+00 (-0.5439543E-01)
number of electron 49.9999964 magnetization
augmentation part 2.0653703 magnetization
Broyden mixing:
rms(total) = 0.16289E+00 rms(broyden)= 0.16288E+00
rms(prec ) = 0.22166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.1950 1.1115 1.1115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.86319726
-Hartree energ DENC = -3005.11729718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41295698
PAW double counting = 5650.24465427 -5588.77761041
entropy T*S EENTRO = 0.01428888
eigenvalues EBANDS = -597.70874892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43340793 eV
energy without entropy = -91.44769681 energy(sigma->0) = -91.43817089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8124618E-01 (-0.1314717E-01)
number of electron 49.9999965 magnetization
augmentation part 2.0676813 magnetization
Broyden mixing:
rms(total) = 0.42401E-01 rms(broyden)= 0.42380E-01
rms(prec ) = 0.85143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5805
2.4359 1.0966 1.0966 1.6930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.86319726
-Hartree energ DENC = -3020.82937299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41651550
PAW double counting = 5952.20320432 -5890.78897958
entropy T*S EENTRO = 0.01425824
eigenvalues EBANDS = -582.86613571
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35216175 eV
energy without entropy = -91.36641999 energy(sigma->0) = -91.35691450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8239554E-02 (-0.4465229E-02)
number of electron 49.9999965 magnetization
augmentation part 2.0571075 magnetization
Broyden mixing:
rms(total) = 0.29998E-01 rms(broyden)= 0.29986E-01
rms(prec ) = 0.52787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6428
2.4737 2.4737 0.9481 1.1593 1.1593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.86319726
-Hartree energ DENC = -3030.69832221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80352432
PAW double counting = 5964.20446120 -5902.80542688
entropy T*S EENTRO = 0.01461039
eigenvalues EBANDS = -573.36111746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34392220 eV
energy without entropy = -91.35853258 energy(sigma->0) = -91.34879233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4416218E-02 (-0.1206018E-02)
number of electron 49.9999965 magnetization
augmentation part 2.0639841 magnetization
Broyden mixing:
rms(total) = 0.13304E-01 rms(broyden)= 0.13297E-01
rms(prec ) = 0.29212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6617
2.8112 1.9445 1.9445 0.9496 1.1603 1.1603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.86319726
-Hartree energ DENC = -3031.88446609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71343176
PAW double counting = 5886.36713445 -5824.92232176
entropy T*S EENTRO = 0.01454342
eigenvalues EBANDS = -572.13500866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34833841 eV
energy without entropy = -91.36288184 energy(sigma->0) = -91.35318622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3194522E-02 (-0.2942707E-03)
number of electron 49.9999965 magnetization
augmentation part 2.0647605 magnetization
Broyden mixing:
rms(total) = 0.11418E-01 rms(broyden)= 0.11417E-01
rms(prec ) = 0.19426E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7745
3.5665 2.5506 2.0160 0.9799 1.0052 1.1516 1.1516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.86319726
-Hartree energ DENC = -3034.88777931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80936627
PAW double counting = 5901.10275872 -5839.65355149
entropy T*S EENTRO = 0.01450457
eigenvalues EBANDS = -569.23518015
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35153294 eV
energy without entropy = -91.36603751 energy(sigma->0) = -91.35636779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.3630427E-02 (-0.1532278E-03)
number of electron 49.9999965 magnetization
augmentation part 2.0621363 magnetization
Broyden mixing:
rms(total) = 0.41312E-02 rms(broyden)= 0.41277E-02
rms(prec ) = 0.85958E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8569
4.4642 2.5699 2.1408 1.3840 0.9516 1.0218 1.1616 1.1616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.86319726
-Hartree energ DENC = -3036.50146974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82636892
PAW double counting = 5903.05118596 -5841.60357933
entropy T*S EENTRO = 0.01455308
eigenvalues EBANDS = -567.64057071
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35516336 eV
energy without entropy = -91.36971644 energy(sigma->0) = -91.36001439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3076034E-02 (-0.5091631E-04)
number of electron 49.9999965 magnetization
augmentation part 2.0617764 magnetization
Broyden mixing:
rms(total) = 0.35314E-02 rms(broyden)= 0.35298E-02
rms(prec ) = 0.56666E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9178
5.4455 2.6711 2.3152 1.5062 0.9264 1.1086 1.1086 1.0892 1.0892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.86319726
-Hartree energ DENC = -3037.08557471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83202321
PAW double counting = 5908.35768658 -5846.91082866
entropy T*S EENTRO = 0.01457583
eigenvalues EBANDS = -567.06447010
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35823940 eV
energy without entropy = -91.37281523 energy(sigma->0) = -91.36309801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1690231E-02 (-0.1491339E-04)
number of electron 49.9999965 magnetization
augmentation part 2.0614069 magnetization
Broyden mixing:
rms(total) = 0.32272E-02 rms(broyden)= 0.32268E-02
rms(prec ) = 0.45403E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0211
6.3673 2.8705 2.3850 2.0420 1.1972 1.1972 0.9567 0.9567 1.1193 1.1193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.86319726
-Hartree energ DENC = -3037.29320370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83591716
PAW double counting = 5909.14398025 -5847.69882292
entropy T*S EENTRO = 0.01456058
eigenvalues EBANDS = -566.86070945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35992963 eV
energy without entropy = -91.37449021 energy(sigma->0) = -91.36478315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1275557E-02 (-0.3328807E-04)
number of electron 49.9999965 magnetization
augmentation part 2.0626786 magnetization
Broyden mixing:
rms(total) = 0.21081E-02 rms(broyden)= 0.21060E-02
rms(prec ) = 0.28171E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0105
6.8334 3.2032 2.5365 1.9831 1.1578 1.1578 1.1798 0.9491 0.9491 1.0826
1.0826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.86319726
-Hartree energ DENC = -3037.12907178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82080041
PAW double counting = 5901.97502873 -5840.52694132
entropy T*S EENTRO = 0.01453774
eigenvalues EBANDS = -567.01390742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36120518 eV
energy without entropy = -91.37574293 energy(sigma->0) = -91.36605110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2667496E-03 (-0.7075841E-05)
number of electron 49.9999965 magnetization
augmentation part 2.0625091 magnetization
Broyden mixing:
rms(total) = 0.11778E-02 rms(broyden)= 0.11772E-02
rms(prec ) = 0.15819E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0176
7.0535 3.4663 2.6227 2.2037 1.6863 1.1521 1.1521 1.1176 1.1176 0.9212
0.9212 0.7964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.86319726
-Hartree energ DENC = -3037.16582038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82309134
PAW double counting = 5904.30118337 -5842.85394136
entropy T*S EENTRO = 0.01455736
eigenvalues EBANDS = -566.97889071
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36147193 eV
energy without entropy = -91.37602929 energy(sigma->0) = -91.36632439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 586
total energy-change (2. order) :-0.2592260E-03 (-0.4345504E-05)
number of electron 49.9999965 magnetization
augmentation part 2.0624065 magnetization
Broyden mixing:
rms(total) = 0.10698E-02 rms(broyden)= 0.10696E-02
rms(prec ) = 0.13455E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0382
7.3076 4.1655 2.6661 2.4241 1.8635 1.1658 1.1658 1.0846 1.0846 0.9313
0.8722 0.8824 0.8824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.86319726
-Hartree energ DENC = -3037.12725551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82149646
PAW double counting = 5903.82686337 -5842.37939611
entropy T*S EENTRO = 0.01455930
eigenvalues EBANDS = -567.01634713
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36173116 eV
energy without entropy = -91.37629046 energy(sigma->0) = -91.36658426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5920929E-04 (-0.7739482E-06)
number of electron 49.9999965 magnetization
augmentation part 2.0622724 magnetization
Broyden mixing:
rms(total) = 0.52650E-03 rms(broyden)= 0.52638E-03
rms(prec ) = 0.68517E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0362
7.5605 4.3033 2.7076 2.4211 1.8637 1.0567 1.0567 1.1594 1.1594 1.1758
1.1758 0.9574 0.9574 0.9518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.86319726
-Hartree energ DENC = -3037.12898446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82186906
PAW double counting = 5904.37271357 -5842.92545282
entropy T*S EENTRO = 0.01455527
eigenvalues EBANDS = -567.01483944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36179037 eV
energy without entropy = -91.37634564 energy(sigma->0) = -91.36664213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3708787E-04 (-0.2121943E-05)
number of electron 49.9999965 magnetization
augmentation part 2.0623027 magnetization
Broyden mixing:
rms(total) = 0.59092E-03 rms(broyden)= 0.59016E-03
rms(prec ) = 0.76222E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9937
7.7512 4.5170 2.6204 2.6204 1.7879 1.4764 0.9795 0.9795 1.1414 1.1414
1.1204 1.1204 0.9321 0.9321 0.7853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.86319726
-Hartree energ DENC = -3037.12800345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82183662
PAW double counting = 5904.27575436 -5842.82847747
entropy T*S EENTRO = 0.01454809
eigenvalues EBANDS = -567.01583407
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36182746 eV
energy without entropy = -91.37637555 energy(sigma->0) = -91.36667682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.8844110E-05 (-0.2728352E-06)
number of electron 49.9999965 magnetization
augmentation part 2.0623027 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.86319726
-Hartree energ DENC = -3037.13005620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82198840
PAW double counting = 5904.55276267 -5843.10559633
entropy T*S EENTRO = 0.01455139
eigenvalues EBANDS = -567.01383469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36183630 eV
energy without entropy = -91.37638769 energy(sigma->0) = -91.36668677
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.7043 2 -79.7120 3 -79.7183 4 -79.7663 5 -93.1371
6 -93.1387 7 -93.1599 8 -93.1609 9 -39.6793 10 -39.6603
11 -39.6920 12 -39.6397 13 -39.6909 14 -39.6901 15 -40.4639
16 -39.6897 17 -39.6821 18 -40.4684
E-fermi : -5.7240 XC(G=0): -2.5967 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3287 2.00000
2 -23.8076 2.00000
3 -23.7979 2.00000
4 -23.2540 2.00000
5 -14.3010 2.00000
6 -13.1171 2.00000
7 -13.0090 2.00000
8 -11.0737 2.00000
9 -10.2826 2.00000
10 -9.6625 2.00000
11 -9.4002 2.00000
12 -9.1795 2.00000
13 -9.1664 2.00000
14 -9.0554 2.00000
15 -8.8040 2.00000
16 -8.5043 2.00000
17 -8.1295 2.00000
18 -7.6840 2.00000
19 -7.6409 2.00000
20 -7.1762 2.00000
21 -6.9696 2.00000
22 -6.8645 2.00000
23 -6.2193 2.00257
24 -6.1784 2.00603
25 -5.8863 1.98594
26 0.1845 0.00000
27 0.3971 0.00000
28 0.5196 0.00000
29 0.5722 0.00000
30 0.7486 0.00000
31 1.2981 0.00000
32 1.4122 0.00000
33 1.5024 0.00000
34 1.5749 0.00000
35 1.7780 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3292 2.00000
2 -23.8080 2.00000
3 -23.7984 2.00000
4 -23.2546 2.00000
5 -14.3012 2.00000
6 -13.1176 2.00000
7 -13.0092 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.683 -16.766 -0.039 -0.019 0.003 0.049 0.024 -0.003
-16.766 20.573 0.049 0.024 -0.003 -0.062 -0.030 0.004
-0.039 0.049 -10.249 0.013 -0.037 12.660 -0.017 0.050
-0.019 0.024 0.013 -10.255 0.065 -0.017 12.669 -0.087
0.003 -0.003 -0.037 0.065 -10.349 0.050 -0.087 12.794
0.049 -0.062 12.660 -0.017 0.050 -15.558 0.023 -0.067
0.024 -0.030 -0.017 12.669 -0.087 0.023 -15.570 0.116
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total augmentation occupancy for first ion, spin component: 1
3.017 0.577 0.135 0.065 -0.010 0.055 0.026 -0.004
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0.135 0.125 2.261 -0.030 0.074 0.276 -0.019 0.051
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-0.004 -0.002 0.051 -0.088 0.415 0.015 -0.025 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 111.51476 1221.94610 -263.59977 -39.92449 -45.11413 -738.92341
Hartree 813.09458 1674.00809 550.02978 -34.87870 -28.02791 -476.71257
E(xc) -204.59864 -204.02745 -204.79143 0.03796 -0.10587 -0.67485
Local -1504.01283 -3454.60912 -874.14621 76.62011 68.91433 1189.57167
n-local 14.92309 14.27541 15.08083 -0.35770 0.35007 0.97984
augment 7.63581 6.97569 7.92652 0.00379 0.06201 0.80343
Kinetic 750.87586 731.35210 759.03693 -1.56225 3.78676 24.82677
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0343248 -2.5461321 -2.9302973 -0.0612782 -0.1347553 -0.1291129
in kB -4.8615264 -4.0793551 -4.6948558 -0.0981786 -0.2159019 -0.2068617
external PRESSURE = -4.5452458 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.353E+02 0.183E+03 0.579E+02 0.364E+02 -.199E+03 -.656E+02 -.102E+01 0.158E+02 0.766E+01 0.306E-04 0.913E-03 0.651E-03
-.125E+03 -.447E+02 0.166E+03 0.129E+03 0.464E+02 -.184E+03 -.381E+01 -.171E+01 0.188E+02 0.261E-03 0.505E-03 -.946E-03
0.805E+02 0.586E+02 -.190E+03 -.777E+02 -.645E+02 0.210E+03 -.276E+01 0.589E+01 -.196E+02 -.582E-05 0.119E-03 0.143E-02
0.882E+02 -.156E+03 0.157E+02 -.100E+03 0.166E+03 -.238E+02 0.119E+02 -.919E+01 0.804E+01 -.107E-03 0.131E-03 0.838E-04
0.114E+03 0.139E+03 -.178E+02 -.116E+03 -.142E+03 0.177E+02 0.250E+01 0.238E+01 0.120E+00 -.212E-02 0.965E-03 0.223E-02
-.166E+03 0.806E+02 0.404E+02 0.169E+03 -.816E+02 -.403E+02 -.338E+01 0.102E+01 -.956E-01 0.169E-02 0.242E-02 -.102E-02
0.107E+03 -.917E+02 -.131E+03 -.109E+03 0.933E+02 0.133E+03 0.166E+01 -.161E+01 -.222E+01 0.362E-03 -.908E-03 -.388E-04
-.760E+02 -.155E+03 0.577E+02 0.777E+02 0.158E+03 -.584E+02 -.171E+01 -.308E+01 0.740E+00 0.346E-04 -.964E-03 -.173E-03
0.890E+01 0.412E+02 -.308E+02 -.886E+01 -.438E+02 0.327E+02 -.514E-01 0.257E+01 -.194E+01 -.148E-03 -.792E-04 0.202E-03
0.454E+02 0.154E+02 0.267E+02 -.478E+02 -.155E+02 -.287E+02 0.244E+01 0.668E-01 0.200E+01 -.211E-03 0.397E-04 0.663E-04
-.293E+02 0.260E+02 0.394E+02 0.305E+02 -.275E+02 -.420E+02 -.117E+01 0.150E+01 0.261E+01 0.163E-03 0.644E-04 -.210E-03
-.455E+02 0.826E+01 -.283E+02 0.476E+02 -.820E+01 0.307E+02 -.209E+01 -.828E-01 -.235E+01 0.155E-03 0.155E-03 0.750E-04
0.508E+02 -.164E+02 -.872E+01 -.539E+02 0.170E+02 0.842E+01 0.311E+01 -.620E+00 0.288E+00 -.289E-04 -.476E-04 0.793E-04
-.593E+01 -.240E+02 -.486E+02 0.714E+01 0.252E+02 0.513E+02 -.120E+01 -.120E+01 -.270E+01 0.265E-04 -.109E-04 0.554E-04
0.987E+00 -.132E+02 0.224E+02 0.123E+01 0.167E+02 -.258E+02 -.213E+01 -.334E+01 0.325E+01 0.512E-04 -.308E-04 0.964E-05
0.291E+01 -.324E+02 0.425E+02 -.371E+01 0.341E+02 -.451E+02 0.801E+00 -.171E+01 0.263E+01 0.398E-04 -.925E-05 -.718E-04
-.392E+02 -.328E+02 -.185E+02 0.414E+02 0.342E+02 0.202E+02 -.221E+01 -.145E+01 -.172E+01 -.272E-04 -.442E-04 0.138E-04
0.207E+02 0.522E+01 -.664E+01 -.229E+02 -.873E+01 0.100E+02 0.214E+01 0.338E+01 -.323E+01 0.441E-04 -.492E-04 0.845E-04
-----------------------------------------------------------------------------------------------
-.304E+01 -.864E+01 -.122E+02 -.782E-13 0.888E-13 0.178E-14 0.303E+01 0.863E+01 0.122E+02 0.212E-03 0.317E-02 0.252E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71980 2.16315 4.94067 0.052305 0.011107 -0.035893
5.68158 4.52164 4.01310 -0.029604 0.046819 0.005601
3.23225 3.49317 6.77725 0.006433 -0.025201 -0.030231
3.74741 5.78064 5.43009 0.043252 0.047840 -0.064740
3.33533 2.15456 5.82165 -0.017471 0.010843 0.040204
6.05546 2.98154 4.44490 -0.000577 -0.053783 0.010308
2.99335 5.11960 6.72859 -0.046245 0.007985 0.071179
5.10606 5.97512 4.52362 -0.007768 -0.030905 -0.015294
3.35649 0.97127 6.71515 -0.007303 -0.013712 0.018690
2.18223 2.12714 4.87866 0.001625 -0.010963 0.000527
6.59492 2.29179 3.24678 -0.010698 -0.001725 0.001245
7.04508 3.02214 5.55877 0.004562 -0.017963 0.008771
1.54027 5.40946 6.59347 0.012396 0.000281 -0.011899
3.55632 5.68310 7.98427 0.006902 0.004460 0.000686
3.18656 9.05179 4.26253 0.084183 0.155421 -0.143496
4.74189 6.75733 3.31829 -0.000455 0.004143 -0.007771
6.14877 6.65782 5.33993 0.003457 -0.004391 0.018402
2.87708 8.56393 4.73285 -0.094994 -0.130255 0.133712
-----------------------------------------------------------------------------------
total drift: -0.013920 -0.004463 0.013997
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3618363018 eV
energy without entropy= -91.3763876923 energy(sigma->0) = -91.36668677
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.977 0.005 4.217
2 1.236 2.973 0.005 4.215
3 1.237 2.970 0.005 4.212
4 1.235 2.977 0.005 4.217
5 0.673 0.956 0.305 1.934
6 0.671 0.957 0.307 1.935
7 0.673 0.958 0.307 1.938
8 0.672 0.955 0.305 1.933
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.160
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 155.712
User time (sec): 154.936
System time (sec): 0.776
Elapsed time (sec): 155.895
Maximum memory used (kb): 888528.
Average memory used (kb): N/A
Minor page faults: 175355
Major page faults: 0
Voluntary context switches: 2149